Focused On-demand Library for TRAF2 and NCK-interacting protein kinase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9UKE5

UPID:
TNIK_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q9UKE5; A7E2A3; A8K4U1; D3DNQ6; O60298; Q8WUY7; Q9UKD8; Q9UKD9; Q9UKE0; Q9UKE1; Q9UKE2; Q9UKE3; Q9UKE4

BACKGROUND:
The kinase, an activator of the Wnt signaling pathway, is crucial for gene expression regulation and cell behavior modification. By phosphorylating key proteins, it influences cell fate decisions and structural organization, highlighting its role in stress response and developmental processes.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of TRAF2 and NCK-interacting protein kinase could open doors to potential therapeutic strategies for disorders like Intellectual developmental disorder, autosomal recessive 54, offering hope for advancements in genetic disease treatment.

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